[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C19H24N6O5S — CID 130179288

IUPAC[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCC#CC(C)n1ccc(C(=O)c2cncnc2NC2CC[C@H](COS(N)(=O)=O)[C@H]2O)n1
InChIInChI=1S/C19H24N6O5S/c1-3-4-12(2)25-8-7-16(24-25)18(27)14-9-21-11-22-19(14)23-15-6-5-13(17(15)26)10-30-31(20,28)29/h7-9,11-13,15,17,26H,5-6,10H2,1-2H3,(H2,20,28,29)(H,21,22,23)/t12?,13-,15?,17-/m1/s1
InChIKeyQIBLYZDJBYFUDK-YHTQSWCFSA-N
MW448.51 g/mol
LogP0.26
Rot. Bonds8

About [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 130179288) has the molecular formula C19H24N6O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID130179288
Molecular FormulaC19H24N6O5S
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCC#CC(C)n1ccc(C(=O)c2cncnc2NC2CC[C@H](COS(N)(=O)=O)[C@H]2O)n1
InChIInChI=1S/C19H24N6O5S/c1-3-4-12(2)25-8-7-16(24-25)18(27)14-9-21-11-22-19(14)23-15-6-5-13(17(15)26)10-30-31(20,28)29/h7-9,11-13,15,17,26H,5-6,10H2,1-2H3,(H2,20,28,29)(H,21,22,23)/t12?,13-,15?,17-/m1/s1
InChIKeyQIBLYZDJBYFUDK-YHTQSWCFSA-N
XLogP0.26
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469214
[(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 129253658
[(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 129253709
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163454793
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123929776

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 130179288) is [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is CC#CC(C)n1ccc(C(=O)c2cncnc2NC2CC[C@H](COS(N)(=O)=O)[C@H]2O)n1.
What is the InChIKey of [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is QIBLYZDJBYFUDK-YHTQSWCFSA-N. The full InChI is InChI=1S/C19H24N6O5S/c1-3-4-12(2)25-8-7-16(24-25)18(27)14-9-21-11-22-19(14)23-15-6-5-13(17(15)26)10-30-31(20,28)29/h7-9,11-13,15,17,26H,5-6,10H2,1-2H3,(H2,20,28,29)(H,21,22,23)/t12?,13-,15?,17-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 448.51 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 130179288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).